C27H31FN4O4S
TL;DR: C27H31FN4O4S (CAS 1005161-34-1) is a chemical compound with molecular formula C27H31FN4O4S and molecular weight 526.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-[4-(2-bicyclo[2.2.1]hept-5-enylcarbamothioyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
Also Known As: A4000/0170499, 7-(4-((1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylcarbamothioyl)-3-methylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, 7-[4-(5-bicyclo[2.2.1]hept-2-enylcarbamothioyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid, 7-[4-(bicyclo[2.2.1]hept-5-en-2-ylcarbamothioyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, 7-{4-[(BICYCLO[2.2.1]HEPT-5-EN-2-YLAMINO)CARBOTHIOYL]-3-METHYLPIPERAZINO}-1-CYCLOPROPYL-6-FLUORO-8-METHOXY-4-OXO-1,4-DIHYDRO-3-QUINOLINECARBOXYLIC ACID
| Molecular Formula | C27H31FN4O4S |
|---|---|
| Molecular Weight | 526.21 g/mol |
| LogP | 3.5319 |
| Topological Polar Surface Area | 87.04 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 526.205 |
| Heavy Atoms | 37 |
| Complexity | 1386.9437 |
Chemical Identifiers
| CAS Number | 1005161-34-1 |
|---|---|
| SMILES | CC1CN(CCN1C(=S)NC2CC3CC2C=C3)C4=C(C=C5C(=C4OC)N(C=C(C5=O)C(=O)O)C6CC6)F |
Product Overview
C27H31FN4O4S (CAS 1005161-34-1), with molecular formula C27H31FN4O4S and molecular weight 526.21 g/mol. IUPAC: 7-[4-(2-bicyclo[2.2.1]hept-5-enylcarbamothioyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.
Chemical Property Profile of C27H31FN4O4S
Property Insights of C27H31FN4O4S
The XLogP value of 3.5319 indicates that C27H31FN4O4S is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 87.04 Ų falls within the moderate polarity range, balancing permeability and solubility for C27H31FN4O4S. Following Lipinski's Rule of Five, C27H31FN4O4S has 2 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of C27H31FN4O4S?
The CAS number of C27H31FN4O4S is 1005161-34-1.
What is the molecular formula of C27H31FN4O4S?
The molecular formula of C27H31FN4O4S is C27H31FN4O4S.
What is the molecular weight of C27H31FN4O4S?
The molecular weight of C27H31FN4O4S is 526.21 g/mol.
Where can I buy C27H31FN4O4S?
You can request a quote for C27H31FN4O4S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C27H31FN4O4S?
Yes, KEHONG BIO provides custom synthesis services for C27H31FN4O4S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.